CID 11062396

(s)-2-hydroxyheptanenitrile

Structural Information

Molecular Formula
C7H13NO
SMILES
CCCCC[C@@H](C#N)O
InChI
InChI=1S/C7H13NO/c1-2-3-4-5-7(9)6-8/h7,9H,2-5H2,1H3/t7-/m0/s1
InChIKey
JEWPACUDYNBTSN-ZETCQYMHSA-N
Compound name
(2S)-2-hydroxyheptanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

127.09972 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.10700 126.6
[M+Na]+ 150.08894 134.8
[M-H]- 126.09244 126.3
[M+NH4]+ 145.13354 146.2
[M+K]+ 166.06288 134.1
[M+H-H2O]+ 110.09698 115.8
[M+HCOO]- 172.09792 144.8
[M+CH3COO]- 186.11357 184.8
[M+Na-2H]- 148.07439 131.6
[M]+ 127.09917 122.3
[M]- 127.10027 122.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe